[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C22H28N2O4 — CID 6179591

IUPAC[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N/N=C2/CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C22H28N2O4/c1-21(2)16-11-12-22(21,3)18(13-16)23-24-19(25)14-28-20(26)10-7-15-5-8-17(27-4)9-6-15/h5-10,16H,11-14H2,1-4H3,(H,24,25)/b10-7+,23-18-
InChIKeyPFXDEFGHXPLVTQ-JPWRPVQPSA-N
MW384.48 g/mol
LogP3.57
Rot. Bonds6

About [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6179591) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID6179591
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N/N=C2/CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C22H28N2O4/c1-21(2)16-11-12-22(21,3)18(13-16)23-24-19(25)14-28-20(26)10-7-15-5-8-17(27-4)9-6-15/h5-10,16H,11-14H2,1-4H3,(H,24,25)/b10-7+,23-18-
InChIKeyPFXDEFGHXPLVTQ-JPWRPVQPSA-N
XLogP3.57
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23327872
2-(3-methylphenoxy)-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 9371026
[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate
CID 55317937
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
2-[[amino(thiophen-3-yl)methylidene]amino]oxy-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 129421546
ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
CID 9370610
4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371123
4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 23327938
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
tert-butyl N-[3-oxo-3-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]propyl]carbamate
CID 9372150
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509557
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6064785

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 6179591) is [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N/N=C2/CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is PFXDEFGHXPLVTQ-JPWRPVQPSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-21(2)16-11-12-22(21,3)18(13-16)23-24-19(25)14-28-20(26)10-7-15-5-8-17(27-4)9-6-15/h5-10,16H,11-14H2,1-4H3,(H,24,25)/b10-7+,23-18-.
What are the key properties of [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 384.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6179591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).